Information card for entry 7035089

Structure parameters

• Formula: C44 H42 B N3 O
• Calculated formula: C44 H42 B N3 O
• SMILES: [B]1([N](=C(N=C(N1c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)OC)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Fluorescent benzene-centered mono-, bis- and tris-triazapentadiene-boron complexes.
• Authors of publication: Glotzbach, Christoph; Gödeke, Nadine; Fröhlich, Roland; Daniliuc, Constantin-Gabriel; Saito, Shohei; Yamaguchi, Shigehiro; Würthwein, Ernst-Ulrich
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9659 - 9671
• a: 41.264 ± 0.0006 Å
• b: 10.5501 ± 0.0002 Å
• c: 16.9777 ± 0.0003 Å
• α: 90°
• β: 100.091 ± 0.001°
• γ: 90°
• Cell volume: 7276.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No